1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole

C13H16N4O2 — CID 834170

IUPAC1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole
SMILESCC(C)(C)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-14-12(15-16)17(18)19/h4-7,9H,8H2,1-3H3
InChIKeyADGZKQRXXMQWEU-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.53
Rot. Bonds3

About 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole

1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole (PubChem CID 834170) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole
PubChem CID834170
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole
SMILESCC(C)(C)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1
InChIInChI=1S/C13H16N4O2/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-14-12(15-16)17(18)19/h4-7,9H,8H2,1-3H3
InChIKeyADGZKQRXXMQWEU-UHFFFAOYSA-N
XLogP2.53
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole (CID 834170) is 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole is CC(C)(C)c1ccc(Cn2cnc([N+](=O)[O-])n2)cc1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole?
The InChIKey is ADGZKQRXXMQWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-13(2,3)11-6-4-10(5-7-11)8-16-9-14-12(15-16)17(18)19/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole?
1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole has a molecular weight of 260.30 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3-nitro-1,2,4-triazole is sourced from PubChem (CID 834170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).